title: Understanding the autocatalytic process of pro-kumamolisin activation from molecular dynamics and quantum mechanical/molecular mechanical (QM/MM) free-energy simulations.
authors.affiliation: Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, TN 37996, USA.
authors.forename: Jianzhuang
authors.initials: J
authors.lastname: Yao
authors.forename: Alexander
authors.initials: A
authors.lastname: Wlodawer
authors.forename: Hong
authors.initials: H
authors.lastname: Guo
mesh_terms: D016282:Aspartic Acid Endopeptidases / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D002384:Catalysis; D020134:Catalytic Domain; D018360:Crystallography, X-Ray; D056004:Molecular Dynamics Simulation; D009154:Mutation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D016282:Aspartic Acid Endopeptidases; C078894:kumamolysin
keywords: acid/base catalysis; autocatalysis; enzymes; molecular dynamics; zymogens